Crystallography Open Database

Information card for entry 4313265

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Structure parameters

Chemical name	triammonium hydrogen disulphate
Formula	H13 N3 O8 S2
Calculated formula	H13 N3 O8 S2
SMILES	S(=O)(=O)([O-])[O-].S(=O)(=O)(O)[O-].[NH4+].[NH4+].[NH4+]
Title of publication	H-Bonding Dependent Structures of (NH4+)3H+(SO42-)2. Mechanisms of Phase Transitions
Authors of publication	Paulina M. Dominiak; Joanna Herold; Waclaw Kolodziejski; Krzysztof Woźniak
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	1590 - 1598
a	10.048 ± 0.002 Å
b	5.806 ± 0.0012 Å
c	15.538 ± 0.003 Å
α	90°
β	101.55 ± 0.03°
γ	90°
Cell volume	888.1 ± 0.3 Å³
Cell temperature	136 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1209
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4313265.cif
179188	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/32.	4313265.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313265.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313265.cif
6334	2011-01-11	../uploads/cif-deposit/cod/cif Adding structures of 4313265 via cif-deposit CGI script.	4313265.cif